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84626-20-0 | Benzothiazolium,3-ethyl-2-[2-[3-[2-(3-ethyl-5-methoxy-2(3H)-benzothiazolylidene)ethylidene]-2-methyl-1-cyclohexen-1-yl]ethenyl]-5-methoxy-,iodide (1:1)
CAS No: 84626-20-0 Catalog No: AG004Q2V MDL No:
Product Description
Catalog Number:
AG004Q2V
Chemical Name:
Benzothiazolium,3-ethyl-2-[2-[3-[2-(3-ethyl-5-methoxy-2(3H)-benzothiazolylidene)ethylidene]-2-methyl-1-cyclohexen-1-yl]ethenyl]-5-methoxy-,iodide (1:1)
CAS Number:
84626-20-0
Molecular Formula:
C31H35IN2O2S2
Molecular Weight:
658.6563
IUPAC Name:
3-ethyl-2-[2-[3-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1,3-benzothiazole;iodide
InChI:
InChI=1S/C31H35N2O2S2.HI/c1-6-32-26-19-24(34-4)13-15-28(26)36-30(32)17-11-22-9-8-10-23(21(22)3)12-18-31-33(7-2)27-20-25(35-5)14-16-29(27)37-31;/h11-20H,6-10H2,1-5H3;1H/q+1;/p-1
InChI Key:
HHDPXGKRZYMGLC-UHFFFAOYSA-M
SMILES:
COc1ccc2c(c1)[n+](CC)c(s2)/C=C/C1=C(C)C(=C/C=c\2/sc3c(n2CC)cc(cc3)OC)CCC1.[I-]
Properties
Complexity:
860
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
658.118g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
658.657g/mol
Monoisotopic Mass:
658.118g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
79.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
3
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